1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide

C29H28Cl2N4O3 — CID 91266617

IUPAC1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCC(O)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H28Cl2N4O3/c1-19-27(29(37)33-34-15-5-8-23(36)17-34)32-35(26-14-11-22(30)16-25(26)31)28(19)21-9-12-24(13-10-21)38-18-20-6-3-2-4-7-20/h2-4,6-7,9-14,16,23,36H,5,8,15,17-18H2,1H3,(H,33,37)
InChIKeyYAHPCDDNOONQRJ-UHFFFAOYSA-N
MW551.47 g/mol
LogP5.84
Rot. Bonds7

About 1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide (PubChem CID 91266617) has the molecular formula C29H28Cl2N4O3 and a molecular weight of 551.47 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide
PubChem CID91266617
Molecular FormulaC29H28Cl2N4O3
Molecular Weight551.47 g/mol
Exact Mass550.15
IUPAC Name1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCC(O)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H28Cl2N4O3/c1-19-27(29(37)33-34-15-5-8-23(36)17-34)32-35(26-14-11-22(30)16-25(26)31)28(19)21-9-12-24(13-10-21)38-18-20-6-3-2-4-7-20/h2-4,6-7,9-14,16,23,36H,5,8,15,17-18H2,1H3,(H,33,37)
InChIKeyYAHPCDDNOONQRJ-UHFFFAOYSA-N
XLogP5.84
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.47
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide
CID 69231421
[(3R)-1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidin-3-yl] 2-chlorobenzoate
CID 71468229
1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]pyrrolidine-2-carboxylic acid
CID 24748315
5-(4-cyclopropylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 24991147
4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid
CID 155542177
1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid
CID 68802770
1-(2,4-dichlorophenyl)-5-[4-(hydroxycarbamoyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 162713195
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 10506183
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;hydrochloride
CID 46837031
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;sulfuric acid
CID 25026422
1-(2,4-dichlorophenyl)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232565
1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide
CID 88873863

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide (CID 91266617) is 1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide is Cc1c(C(=O)NN2CCCC(O)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is YAHPCDDNOONQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O3/c1-19-27(29(37)33-34-15-5-8-23(36)17-34)32-35(26-14-11-22(30)16-25(26)31)28(19)21-9-12-24(13-10-21)38-18-20-6-3-2-4-7-20/h2-4,6-7,9-14,16,23,36H,5,8,15,17-18H2,1H3,(H,33,37).
What are the key properties of 1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 551.47 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 91266617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).